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Alcalinaphenol B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 03fd0714-df35-4533-936f-36bd76a3c5f4
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 4-chloro-3,6-dimethoxy-5-methylbenzene-1,2-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H11ClO4/c1-4-5(10)9(14-3)7(12)6(11)8(4)13-2/h11-12H,1-3H3
InChI Key KXRFYNPTGDYEAI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C9H11ClO4
Molecular Weight 218.63 g/mol
Exact Mass 218.0345865 g/mol
Topological Polar Surface Area (TPSA) 58.90 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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920008-52-2
Alcalinaphenol B
DTXSID20582712

2D Structure

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2D Structure of Alcalinaphenol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9674 96.74%
Caco-2 - 0.6179 61.79%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.8273 82.73%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8863 88.63%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9035 90.35%
P-glycoprotein inhibitior - 0.9165 91.65%
P-glycoprotein substrate - 0.9873 98.73%
CYP3A4 substrate - 0.5635 56.35%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate - 0.6904 69.04%
CYP3A4 inhibition - 0.9202 92.02%
CYP2C9 inhibition - 0.8980 89.80%
CYP2C19 inhibition - 0.7032 70.32%
CYP2D6 inhibition - 0.9109 91.09%
CYP1A2 inhibition - 0.6367 63.67%
CYP2C8 inhibition - 0.7671 76.71%
CYP inhibitory promiscuity - 0.7326 73.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6957 69.57%
Carcinogenicity (trinary) Non-required 0.5419 54.19%
Eye corrosion - 0.8350 83.50%
Eye irritation + 0.9199 91.99%
Skin irritation - 0.5136 51.36%
Skin corrosion - 0.7100 71.00%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition - 0.6409 64.09%
Micronuclear + 0.5459 54.59%
Hepatotoxicity + 0.5909 59.09%
skin sensitisation - 0.5872 58.72%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6581 65.81%
Acute Oral Toxicity (c) III 0.6424 64.24%
Estrogen receptor binding + 0.6921 69.21%
Androgen receptor binding - 0.8565 85.65%
Thyroid receptor binding - 0.5110 51.10%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.6455 64.55%
PPAR gamma + 0.5175 51.75%
Honey bee toxicity - 0.9702 97.02%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.9483 94.83%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.17% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.29% 94.00%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 82.52% 91.79%
CHEMBL4208 P20618 Proteasome component C5 80.46% 90.00%
CHEMBL2056 P21728 Dopamine D1 receptor 80.18% 91.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 16099545
LOTUS LTS0055636
wikiData Q75058507